N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine

C23H26F2N4O4 — CID 92514466

IUPACN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
SMILESCCN1C[C@H](CN(C)Cc2nc(-c3ccc(OC(F)F)c(OC)c3)no2)Oc2ccccc21
InChIInChI=1S/C23H26F2N4O4/c1-4-29-13-16(31-18-8-6-5-7-17(18)29)12-28(2)14-21-26-22(27-33-21)15-9-10-19(32-23(24)25)20(11-15)30-3/h5-11,16,23H,4,12-14H2,1-3H3/t16-/m0/s1
InChIKeyYYUYMEVXTKPHNW-INIZCTEOSA-N
MW460.48 g/mol
LogP4.07
Rot. Bonds9

About N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine

N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine (PubChem CID 92514466) has the molecular formula C23H26F2N4O4 and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
PubChem CID92514466
Molecular FormulaC23H26F2N4O4
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC NameN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
SMILESCCN1C[C@H](CN(C)Cc2nc(-c3ccc(OC(F)F)c(OC)c3)no2)Oc2ccccc21
InChIInChI=1S/C23H26F2N4O4/c1-4-29-13-16(31-18-8-6-5-7-17(18)29)12-28(2)14-21-26-22(27-33-21)15-9-10-19(32-23(24)25)20(11-15)30-3/h5-11,16,23H,4,12-14H2,1-3H3/t16-/m0/s1
InChIKeyYYUYMEVXTKPHNW-INIZCTEOSA-N
XLogP4.07
TPSA73.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylpropanamide
CID 24551485
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812
N-[(2-chlorophenyl)methyl]-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55684115
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51310511
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912734
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 41294544
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 26511243
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775991

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
The IUPAC name of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine (CID 92514466) is N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
The canonical SMILES for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine is CCN1C[C@H](CN(C)Cc2nc(-c3ccc(OC(F)F)c(OC)c3)no2)Oc2ccccc21.
What is the InChIKey of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
The InChIKey is YYUYMEVXTKPHNW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c1-4-29-13-16(31-18-8-6-5-7-17(18)29)12-28(2)14-21-26-22(27-33-21)15-9-10-19(32-23(24)25)20(11-15)30-3/h5-11,16,23H,4,12-14H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine has a molecular weight of 460.48 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 92514466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).